Pangu Molecule Optimizer: C20H22ClFN4O2

仅限演示使用：下面结果随机从前50个优化分子中选取。

For DEMO Purpose: The following results are randomly selected from the Top 50 optimization results.

CCN1CCC[C@@H](Nc2nc3nc(-c4c(C)cc(Cl)c(F)c4O)ccc3o2)C1

Optimized 10

CCN1CCCC(Nc2nc3cc(-c4c(C)cc(Cl)c(F)c4C)ccc3o2)C1

C22H25ClFN3O

MolWeight

401.91

TPSA

41.3

logP

5.8

QED

0.6

SAscore

3.15

Similarity

0.66

CCN1CCC[C@H](Nc2nc(-c3c(C)cc(F)c(F)c3Cl)ccc2OC)C1

C20H24ClF2N3O

MolWeight

395.88

TPSA

37.39

logP

4.89

QED

0.73

SAscore

3.12

Similarity

0.54

CCCN1CCC[C@@H](Nc2nc3cc(C)nc(O)c3cc(Cl)c(C)co2)C1

C20H27ClN4O2

MolWeight

390.92

TPSA

74.42

logP

4.61

QED

0.79

SAscore

3.75

Similarity

0.45

CCN1CCC[C@H](C=Cc2nc(-c3c(C)cc(Cl)c(C)c3O)cn2C)C1

C21H28ClN3O

MolWeight

373.93

TPSA

41.29

logP

4.81

QED

0.84

SAscore

3.59

Similarity

0.42

CCN1CCC[C@@H](NC2=Nc3oc(-c4c(C)ccc5ccccc45)cc(=O)c32)C1

C24H25N3O2

MolWeight

387.48

TPSA

57.84

logP

4.23

QED

0.73

SAscore

3.38

Similarity

0.41

CCN1CCC[C@@H](NCc2ncc(O)c(-c3ccc(CC(F)F)cc3C)n2)C1

C21H28F2N4O

MolWeight

390.48

TPSA

61.28

logP

3.54

QED

0.76

SAscore

3.32

Similarity

0.39

Cc1ncc(-c2c(F)cc(Cl)c(F)c2O)nc1C(O)=NC1CCCN(C)C1

C18H19ClF2N4O2

MolWeight

396.83

TPSA

81.84

logP

3.49

QED

0.47

SAscore

3.75

Similarity

0.38

CCN1CCC[C@@H](NC2=NC(F)=CC(C3=Nc4c(OC)cc(Cl)cc43)=NC=N2)C1

C20H22ClFN6O

MolWeight

416.89

TPSA

73.94

logP

3.51

QED

0.76

SAscore

4.14

Similarity

0.37

CCN1CCC[C@@H](NCc2cc3nc(Cc4[nH]c(O)nc4C)cc(OC)c3cc2C)C1

C24H33N5O2

MolWeight

423.56

TPSA

86.3

logP

3.45

QED

0.54

SAscore

3.48

Similarity

0.37

C=C1C[C@H]2C[C@H](NCc3nc(-c4nc(O)c(Cl)cc4C)ccc3O)CCN2C1

C21H25ClN4O2

MolWeight

400.91

TPSA

81.51

logP

3.4

QED

0.68

SAscore

4.03

Similarity

0.34

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	404.87	???
Molecular Refractivity (MR)	107.368	???
Volume	347	???
Density	1.167	???
pKa	6.454	???
Check Acid	base	???
nHA	6	???
nHD	2	???
nRot	4	???
nRing	4	???
MaxRing	9	???
nHet	8	???
fChar	0	???
nRig	22	???
Flexibility	0.182	???
Stereo Centers	1	???
TPSA	74.42	???
logS	-5.111	???
logP	4.593	???
Medicinal Chemistry
QED	0.662	???
SAscore	3.454	???
SCscore	4.993	???
Fsp³	0.4	???
NPscore	-1.227	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.928	???
MDCK Permeability	2.9e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	93.450%	???
VD	8.475	???
BBB Penetration	+	???
Fu	14.022%	???
Metabolism
CYP1A2 inhibitor	++	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	-	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	-	???
Excretion
CL	1.152	???
T_1/2	0.82	???
Toxicity
hERG Blockers	+	???
H-HT	-	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.992	???
IGC₅₀	1.857	???
LC₅₀FM	6.87	???
LC₅₀DM	9.052	???
Tox21 Pathway
NR-AR	---	???
NR-AR-LBD	---	???
NR-AhR	++	???
NR-Aromatase	---	???
NR-ER	---	???
NR-ER-LBD	---	???
NR-PPAR-gamma	---	???
SR-ARE	---	???
SR-ATAD5	---	???
SR-HSE	---	???
SR-MMP	---	???
SR-p53	+	???
Toxicophore Rules
Acute Toxicity Rule	0 alert(s)	???
Genotoxic Carcinogenicity Rule	1 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	2 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???